(E)-4-(benzylamino)but-3-en-2-one

C11H13NO — CID 5463275

IUPAC(E)-4-(benzylamino)but-3-en-2-one
SMILESCC(=O)/C=C/NCc1ccccc1
InChIInChI=1S/C11H13NO/c1-10(13)7-8-12-9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3/b8-7+
InChIKeyCQWWYPKMJPSBJK-BQYQJAHWSA-N
MW175.23 g/mol
LogP1.88
Rot. Bonds4

About (E)-4-(benzylamino)but-3-en-2-one

(E)-4-(benzylamino)but-3-en-2-one (PubChem CID 5463275) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (E)-4-(benzylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(benzylamino)but-3-en-2-one
PubChem CID5463275
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(E)-4-(benzylamino)but-3-en-2-one
SMILESCC(=O)/C=C/NCc1ccccc1
InChIInChI=1S/C11H13NO/c1-10(13)7-8-12-9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3/b8-7+
InChIKeyCQWWYPKMJPSBJK-BQYQJAHWSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(benzylamino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzylamino)but-3-en-2-one?
The IUPAC name of (E)-4-(benzylamino)but-3-en-2-one (CID 5463275) is (E)-4-(benzylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-(benzylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-(benzylamino)but-3-en-2-one is CC(=O)/C=C/NCc1ccccc1.
What is the InChIKey of (E)-4-(benzylamino)but-3-en-2-one?
The InChIKey is CQWWYPKMJPSBJK-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13NO/c1-10(13)7-8-12-9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3/b8-7+.
What are the key properties of (E)-4-(benzylamino)but-3-en-2-one?
(E)-4-(benzylamino)but-3-en-2-one has a molecular weight of 175.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzylamino)but-3-en-2-one is sourced from PubChem (CID 5463275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).